| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3968231
Max Phase: Preclinical
Molecular Formula: C20H20FN5O2
Molecular Weight: 381.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(NC(=O)N2CCC(n3ncc4c(F)cccc43)CC2)c1
Standard InChI: InChI=1S/C20H20FN5O2/c21-17-5-2-6-18-16(17)12-23-26(18)15-7-9-25(10-8-15)20(28)24-14-4-1-3-13(11-14)19(22)27/h1-6,11-12,15H,7-10H2,(H2,22,27)(H,24,28)
Standard InChI Key: FAUIJXRMMDMUJD-UHFFFAOYSA-N
Associated Targets(non-human)
Acyl-CoA desaturase 1 506 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 381.41 | Molecular Weight (Monoisotopic): 381.1601 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 1.37 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -2.08 |
References
| 1. (2016) Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, |
Source
Source(1):